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| Autores principales: | , , |
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| Formato: | Recurso digital |
| Lenguaje: | |
| Publicado: |
Zenodo
2025
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| Acceso en línea: | https://doi.org/10.5281/zenodo.18031289 |
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- <p>This dataset contains all Gaussian output files containing frequencies and ZPEs, including anharmonic ZPEs where available, calculated using both the B3LYP/631+G(d,p) and CCSD/aug-cc-pVTZ methods, as well as analysis scripts used to generate all results, tables, and figures for manuscript "Theoretical estimates of equilibrium clumped-isotope distributions for aqueous O2 and fourteen sulfoxyaniosn" by Eleanor R. Hughes, Jordon D. Hemingway, and David T. Johnston.</p>